3-tert-butyl 1-prop-2-en-1-yl piperazine-1,3-dicarboxylate

• ChemBase ID: 811100
• Molecular Formular: C13H22N2O4
• Molecular Mass: 270.32478
• Monoisotopic Mass: 270.15795719
• SMILES: C1C(NCCN1C(=O)OCC=C)C(=O)OC(C)(C)C
• Canonical SMILES: C=CCOC(=O)N1CCNC(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O4/c1-5-8-18-12(17)15-7-6-14-10(9-15)11(16)19-13(2,3)4/h5,10,14H,1,6-9H2,2-4H3
• InChIKey: FCUGTXYXAXBFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl 1-prop-2-en-1-yl piperazine-1,3-dicarboxylate
• IUPAC Traditional name: 3-tert-butyl 1-prop-2-en-1-yl piperazine-1,3-dicarboxylate
• Synonyms: PIPERAZINE-1,3-DICARBOXYLIC ACID 1-ALLYL ESTER 3-TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1080414
• LogD (pH = 7.4): 1.1212981
• Log P: 1.1214697
• Molar Refractivity: 70.2056 cm^3
• Polarizability: 27.937439 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%